期刊
JOURNAL OF CHEMICAL PHYSICS
卷 115, 期 8, 页码 3561-3565出版社
AMER INST PHYSICS
DOI: 10.1063/1.1373426
关键词
-
Relativistic Gaussian basis sets suitable for molecular calculations are presented for the 54 atoms H through Xe. The basis sizes are rather compact and the same as the corresponding nonrelativistic basis sets reported by Koga The exponent parameters of the Gaussian basis functions have been fully optimized separately for the l(-) and l(+) symmetry species. The maximum truncation error in the total energies is 2.9 mhartree, and the virial deviation from -1 is less than 2.1x10(-7). Test calculations are carried out on the Cu-2 molecule. (C) 2001 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据